N-[2-[2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethyl]-1,3-dioxoisoindol-4-yl]acetamide

C22H21N3O5 — CID 11640100

IUPACN-[2-[2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethyl]-1,3-dioxoisoindol-4-yl]acetamide
SMILESCCOc1cc(C(CC#N)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC
InChIInChI=1S/C22H21N3O5/c1-4-30-19-12-14(8-9-18(19)29-3)17(10-11-23)25-21(27)15-6-5-7-16(24-13(2)26)20(15)22(25)28/h5-9,12,17H,4,10H2,1-3H3,(H,24,26)
InChIKeyOETGNFHLFFSJQQ-UHFFFAOYSA-N
MW407.43 g/mol
LogP3.30
Rot. Bonds7

About N-[2-[2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethyl]-1,3-dioxoisoindol-4-yl]acetamide

N-[2-[2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethyl]-1,3-dioxoisoindol-4-yl]acetamide (PubChem CID 11640100) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is N-[2-[2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethyl]-1,3-dioxoisoindol-4-yl]acetamide.

Molecular Properties

Compound NameN-[2-[2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethyl]-1,3-dioxoisoindol-4-yl]acetamide
PubChem CID11640100
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC NameN-[2-[2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethyl]-1,3-dioxoisoindol-4-yl]acetamide
SMILESCCOc1cc(C(CC#N)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC
InChIInChI=1S/C22H21N3O5/c1-4-30-19-12-14(8-9-18(19)29-3)17(10-11-23)25-21(27)15-6-5-7-16(24-13(2)26)20(15)22(25)28/h5-9,12,17H,4,10H2,1-3H3,(H,24,26)
InChIKeyOETGNFHLFFSJQQ-UHFFFAOYSA-N
XLogP3.30
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethyl]-1,3-dioxoisoindol-4-yl]acetamide?
The IUPAC name of N-[2-[2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethyl]-1,3-dioxoisoindol-4-yl]acetamide (CID 11640100) is N-[2-[2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethyl]-1,3-dioxoisoindol-4-yl]acetamide.
What is the SMILES notation for N-[2-[2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethyl]-1,3-dioxoisoindol-4-yl]acetamide?
The canonical SMILES for N-[2-[2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethyl]-1,3-dioxoisoindol-4-yl]acetamide is CCOc1cc(C(CC#N)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC.
What is the InChIKey of N-[2-[2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethyl]-1,3-dioxoisoindol-4-yl]acetamide?
The InChIKey is OETGNFHLFFSJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-4-30-19-12-14(8-9-18(19)29-3)17(10-11-23)25-21(27)15-6-5-7-16(24-13(2)26)20(15)22(25)28/h5-9,12,17H,4,10H2,1-3H3,(H,24,26).
What are the key properties of N-[2-[2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethyl]-1,3-dioxoisoindol-4-yl]acetamide?
N-[2-[2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethyl]-1,3-dioxoisoindol-4-yl]acetamide has a molecular weight of 407.43 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethyl]-1,3-dioxoisoindol-4-yl]acetamide is sourced from PubChem (CID 11640100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).